5NHO
| Human Erk2 with an Erk1/2 inhibitor | 分子名称: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-22 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHV
| Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-22 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NGU
| Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-20 | 公開日 | 2017-04-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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6QWH
| The Transcriptional Regulator PrfA-L140H mutant from Listeria Monocytogenes in complex with a 30-bp operator PrfA-box motif | 分子名称: | DNA (30-MER), GLYCEROL, Listeriolysin positive regulatory factor A | 著者 | Hall, M, Grundstrom, C, Hansen, S, Brannstrom, K, Johansson, J, Sauer-Eriksson, A.E. | 登録日 | 2019-03-05 | 公開日 | 2020-04-01 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | A Novel Growth-Based Selection Strategy Identifies New Constitutively Active Variants of the Major Virulence Regulator PrfA in Listeria monocytogenes. J.Bacteriol., 202, 2020
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6QZ7
| Structure of MBP-Mcl-1 in complex with compound 8b | 分子名称: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | 著者 | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | 登録日 | 2019-03-11 | 公開日 | 2019-08-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QZB
| Structure of Mcl-1 in complex with compound 8d | 分子名称: | (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | 登録日 | 2019-03-11 | 公開日 | 2019-08-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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6QXJ
| Structure of MBP-Mcl-1 in complex with compound 6a | 分子名称: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | 著者 | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | 登録日 | 2019-03-07 | 公開日 | 2019-08-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem., 62, 2019
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5NVA
| Substrate-bound outward-open state of a Na+-coupled sialic acid symporter reveals a novel Na+-site | 分子名称: | N-acetyl-beta-neuraminic acid, Putative sodium:solute symporter, SODIUM ION | 著者 | Wahlgren, W.Y, North, R.A, Dunevall, E, Goyal, P, Grabe, M, Dobson, R, Abramson, J, Ramaswamy, S, Friemann, R. | 登録日 | 2017-05-03 | 公開日 | 2018-04-04 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+site. Nat Commun, 9, 2018
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5NV9
| Substrate-bound outward-open state of a Na+-coupled sialic acid symporter reveals a novel Na+-site | 分子名称: | DODECYL-BETA-D-MALTOSIDE, N-acetyl-beta-neuraminic acid, PHOSPHATE ION, ... | 著者 | Wahlgren, W.Y, North, R.A, Dunevall, E, Paz, A, Goyal, P, Bisignano, P, Grabe, M, Dobson, R, Abramson, J, Ramaswamy, S, Friemann, R. | 登録日 | 2017-05-03 | 公開日 | 2018-04-04 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Substrate-bound outward-open structure of a Na+-coupled sialic acid symporter reveals a new Na+site. Nat Commun, 9, 2018
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7DAG
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5NGS
| Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine | 分子名称: | 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | 著者 | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | 登録日 | 2017-03-20 | 公開日 | 2017-10-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space. J. Med. Chem., 60, 2017
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5NGR
| Crystal structure of human MTH1 in complex with fragment inhibitor 8-(methylsulfanyl)-7H-purin-6-amine | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, 8-methylsulfanyl-7~{H}-purin-6-amine, SULFATE ION | 著者 | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | 登録日 | 2017-03-20 | 公開日 | 2017-10-04 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space. J. Med. Chem., 60, 2017
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7RT1
| Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | 分子名称: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT5
| Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | 分子名称: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT2
| Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | 分子名称: | 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT4
| KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | 分子名称: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RPZ
| KRAS G12D in complex with MRTX-1133 | 分子名称: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-05 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT3
| Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | 分子名称: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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4WF4
| Crystal structure of E.Coli DsbA co-crystallised in complex with compound 4 | 分子名称: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, Thiol:disulfide interchange protein | 著者 | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | 登録日 | 2014-09-12 | 公開日 | 2015-01-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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4WF5
| Crystal structure of E.Coli DsbA soaked with compound 4 | 分子名称: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ... | 著者 | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | 登録日 | 2014-09-12 | 公開日 | 2015-01-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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4WEY
| Crystal structure of E.Coli DsbA in complex with compound 17 | 分子名称: | 1,2-ETHANEDIOL, N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine, Thiol:disulfide interchange protein | 著者 | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | 登録日 | 2014-09-11 | 公開日 | 2015-01-21 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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7N0A
| Structure of Human Leukaemia Inhibitory Factor with Fab MSC1 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Leukemia inhibitory factor, ... | 著者 | Raman, S, Bosch, A, Fransson, J, Julien, J.P. | 登録日 | 2021-05-25 | 公開日 | 2022-06-15 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Therapeutic Targeting of LIF Overcomes Macrophage-mediated Immunosuppression of the Local Tumor Microenvironment. Clin.Cancer Res., 29, 2023
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8GN5
| Designed pH-responsive P22 VLP | 分子名称: | Major capsid protein | 著者 | Kim, K.J, Kim, G, Bae, J.H, Song, J.J, Kim, H.S. | 登録日 | 2022-08-23 | 公開日 | 2024-01-31 | 最終更新日 | 2024-04-03 | 実験手法 | ELECTRON MICROSCOPY (4.02 Å) | 主引用文献 | A pH-Responsive Virus-Like Particle as a Protein Cage for a Targeted Delivery. Adv Healthc Mater, 13, 2024
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4YUH
| Multiconformer synchrotron model of CypA at 150 K | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | 著者 | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | 登録日 | 2015-03-18 | 公開日 | 2015-10-14 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography. Elife, 4, 2015
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4YUO
| High-resolution multiconformer synchrotron model of CypA at 273 K | 分子名称: | Peptidyl-prolyl cis-trans isomerase A | 著者 | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | 登録日 | 2015-03-18 | 公開日 | 2015-05-20 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography. Elife, 4, 2015
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